HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 16.415 | 17.120 | 19.735 | 76.73 | 85.86 | 89.97 | - | - | Download CIF |
| MACE | P-1 (2) | 16.306 | 16.628 | 21.082 | 78.75 | 75.61 | 89.95 | -3616.327 eV | 2.86% | Download CIF |
| MACE-OFF Best | P-1 (2) | 16.280 | 17.062 | 19.454 | 76.67 | 86.39 | 89.97 | -486998.125 kJ/mol | 0.48% | Download CIF |
| UMA | P-1 (2) | 16.505 | 17.166 | 20.247 | 77.04 | 86.30 | 89.97 | -3595.608 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 16.172 | 16.796 | 21.075 | 94.00 | 106.21 | 90.59 | -3613.526 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 16.007 | 17.146 | 19.627 | 80.44 | 77.90 | 89.68 | -486998.199 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 16.206 | 17.498 | 20.228 | 81.14 | 80.36 | 89.58 | -3594.243 eV | 1.95% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.